3226507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 19 19 19 20 21 21 21 22 24 25 25 26 26 27 27 28 29 29 30 31 31 31 22 23 13 24 28 31 8 11 13 20 23 23 24 49 9 12 32 10 33 34 11 14 15 35 36 37 17 16 38 18 39 18 20 19 40 41 42 21 43 44 22 45 46 47 48 25 26 27 28 50 29 51 30 30 52 53 54 55 56 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 9 12 32 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.9262 -5.2374 3.2655 7.9229 -5.275 1.0962 3.4811 -5.9638 -4.8485 -3.6377 -3.9069 -6.7425 -5.8414 -2.3643 -2.8946 -1.345 -7.3185 -1.6084 -7.8073 -0.0143 -9.2789 0.2336 2.1753 3.9437 5.4223 5.9699 6.1967 7.3569 7.5837 8.1638 9.3467 -6.6576 -4.7469 -5.007 -7.5395 -6.0836 -7.2054 -2.1931 -3.0628 -7.4932 -7.8801 -0.8195 -7.2245 -7.6542 -9.5865 -9.9071 -9.465 -0.4538 4.1455 5.3524 5.7879 8.2113 9.2465 9.6243 9.8121 9.7239 -3.3632 2.4 1.0934 2.6529 0.2102 -0.915 -1.2536 -0.9846 -1.878 -1.3448 -0.1193 -1.7445 1.4352 -1.8926 0.5879 -1.1937 1.5726 0.0381 2.9526 -1.7341 3.1757 -3.0897 -1.6656 0.0721 0.23 1.3802 -0.7792 1.5278 -0.6313 0.5222 2.7383 -0.6719 -1.7078 -2.9441 -1.1491 -2.0614 -2.6415 -2.8306 1.5371 1.4142 0.8295 0.5895 3.7261 3.1073 4.1802 2.4508 3.0754 -3.9242 -2.0199 2.1674 -1.6737 -1.4106 0.5728 3.6965 1.9531 2.7481 -0.1069 -0.6578 -0.1831 0.8442 0.142 -0.1121 -0.1665 0.715 1.2982 0.6008 -0.0148 -0.365 -0.1853 0.5971 -0.6465 -0.0487 0.097 -0.664 -0.3053 -0.0755 0.0144 -0.0673 -0.1312 -0.19 -0.1955 0.3324 -0.7274 0.3282 -0.7316 -0.2039 0.8089 1.5025 2.3759 1.1107 -0.8117 -1.1816 0.0604 1.1162 -1.1401 1.1663 -0.4692 -1.1717 0.2106 -1.3807 -0.2924 -0.5129 1.0885 -0.0535 -0.1275 0.7553 -1.1848 -1.1545 -0.241 1.2602 1.4144 -0.2194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00313B8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.8636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17895481328524615553 10280341 67 18335129873968380109 10835480 77 18337110073604347079 11315181 36 17988928873277114073 12013929 29 17765151671167638365 12133447 93 18339094730568250460 125118 31 18334580170395271524 12522641 68 18131632326672462822 13248334 5 18123188996214964966 13673619 4 12252168694336006078 13911987 19 17417810605060681031 14394314 77 18411421687416911113 15183329 4 15482673472562828574 15289351 153 18272088245961790186 15461852 350 18060415837860076847 1577012 14 18334007272611816435 16067689 68 7925625675065337037 16087824 20 18409731738809696204 16989713 51 17631440337149845719 19302320 297 18113624477497333884 19315958 150 18265901264125811359 19611394 137 17824558576078020067 20691028 202 18338795740804693556 20721686 124 17917151590291407982 21033648 29 18339912819011721120 21130935 74 18187365411263916538 22224240 67 18334575780569760902 23524908 199 17702951323573707798 23559900 14 18120936097358806099 23569943 247 9581595679335206084 23576562 1 16916203586405954801 24771293 8 18261110777409270165 306946 40 17313376770605188701 3411729 13 18261392218111417586 3918712 181 18341889697684531240 4073 2 18187090520936034187 4403749 210 18411701015300155903 44280117 145 18268710683527722319 504843 32 17488742419314253950 5104073 3 18040722407691013915 5385378 56 18186799141854357554 54039377 194 8934995984261060849 5718773 13 9367337137583485017 5937810 71 17988369183193925513 6327066 14 18342737433828433918 636775 72 18409729543749182697 6691757 9 15936413373078501203 99344 41 18409449193398983532 9953998 17 17967253096546656485 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.26 30.44 3.7 0.84 17.76 0.65 0.08 32.09 1.98 -2.55 0.34 0.05 -0.03 2.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1308.995 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 113 69 21 19 49 22 97 63 32 91 86 38 84 12 26 18 60 114 66 117 115 56 119 108 28 40 57 125 54 25 80 70 92 67 23 64 72 4 65 121 77 110 44 118 101 20 95 85 111 76 94 41 75 106 15 116 61 31 112 73 102 104 29 24 122 124 123 14 47 2 96 6 55 88 39 45 109 93 105 30 103 3 82 36 53 100 43 51 7 126 35 68 59 37 99 83 89 34 33 10 90 16 79 9 98 120 42 107 27 81 78 62 87 50 58 52 8 17 71 46 48 74 11 13 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.14 11 0.12 13 0.57 14 -0.15 15 -0.15 16 0.05 17 0.06 18 -0.15 2 -0.57 20 0.17 22 -0.11 23 0.44 24 0.54 25 0.09 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.28 38 0.15 39 0.15 4 -0.36 42 0.15 48 0.15 49 0.37 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 0.3 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 20 22 23 rings 5 5 8 9 10 11 rings 6 10 11 14 15 16 18 rings 6 25 26 27 28 29 30 rings 31 1 0 1 0 0 0 0 1 3